ChemSpider 2D Image | 2-(Dichloromethyl)pyridine | C6H5Cl2N

2-(Dichloromethyl)pyridine

  • Molecular FormulaC6H5Cl2N
  • Average mass162.017 Da
  • Monoisotopic mass160.979904 Da
  • ChemSpider ID70461

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(Dichlormethyl)pyridin [German] [ACD/IUPAC Name]
2-(Dichloromethyl)pyridine [ACD/IUPAC Name]
2-(Dichlorométhyl)pyridine [French] [ACD/IUPAC Name]
224-478-7 [EINECS]
4377-35-9 [RN]
Pyridine, 2-(dichloromethyl)- [ACD/Index Name]
2-(dichloromethyl)-Pyridine
2-Cyclopropyl-5-methoxy-1-benzofuran-3-carbaldehyde [ACD/IUPAC Name]
2-DICHLOROMETHYLPYRIDINE
MFCD00227736
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 214.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 103.6±8.8 °C
Index of Refraction: 1.549
Molar Refractivity: 39.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.85
ACD/KOC (pH 5.5): 316.50
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.85
ACD/KOC (pH 7.4): 316.54
Polar Surface Area: 13 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 122.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.186  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.986e+004
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25003 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.948E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -4.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2931
   Biowin2 (Non-Linear Model)     :   0.0096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2806  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2219
   Biowin6 (MITI Non-Linear Model):   0.0412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0992
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  22.9 Pa (0.172 mm Hg)
  Log Koa (Koawin est  ): 6.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-007 
       Octanol/air (Koa) model:  3.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-006 
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  3.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6617 E-12 cm3/molecule-sec
      Half-Life =    16.164 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.59E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163
      Log Koc:  2.212 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.675 (BCF = 4.736)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      772.8  hours   (32.2 days)
    Half-Life from Model Lake :       8537  hours   (355.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.84            388          1000       
   Water     32.9            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 858 hr

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